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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:51:24 UTC

Update Date

2021-09-26 22:54:30 UTC

HMDB ID

HMDB0245805

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Amino-2,2-dimethylpropanoic acid

Description

3-Amino-2,2-dimethylpropanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-Amino-2,2-dimethylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-2,2-dimethylpropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-2,2-dimethylpropanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Amino-2,2-dimethylpropanoate	Generator

Chemical Formula

C₅H₁₁NO₂

Average Molecular Weight

117.148

Monoisotopic Molecular Weight

117.078978598

IUPAC Name

3-amino-2,2-dimethylpropanoic acid

Traditional Name

3-amino-2,2-dimethylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CN)C(O)=O

InChI Identifier

InChI=1S/C5H11NO2/c1-5(2,3-6)4(7)8/h3,6H2,1-2H3,(H,7,8)

InChI Key

DGNHGRLDBKAPEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-2.1	ChemAxon
logS	0.38	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	10.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	29.78 m³·mol⁻¹	ChemAxon
Polarizability	12.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	128.198	30932474
DeepCCS	[M-H]-	125.402	30932474
DeepCCS	[M-2H]-	161.918	30932474
DeepCCS	[M+Na]+	136.616	30932474
AllCCS	[M+H]+	128.3	32859911
AllCCS	[M+H-H2O]+	124.2	32859911
AllCCS	[M+NH4]+	132.1	32859911
AllCCS	[M+Na]+	133.2	32859911
AllCCS	[M-H]-	126.3	32859911
AllCCS	[M+Na-2H]-	129.7	32859911
AllCCS	[M+HCOO]-	133.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-2,2-dimethylpropanoic acid	CC(C)(CN)C(O)=O	1967.6	Standard polar	33892256
3-Amino-2,2-dimethylpropanoic acid	CC(C)(CN)C(O)=O	1023.5	Standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid	CC(C)(CN)C(O)=O	1048.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #1	CC(C)(CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1221.6	Semi standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #1	CC(C)(CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1250.5	Standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #1	CC(C)(CN[Si](C)(C)C)C(=O)O[Si](C)(C)C	1254.8	Standard polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #2	CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1424.9	Semi standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #2	CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1341.5	Standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TMS,isomer #2	CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1550.4	Standard polar	33892256
3-Amino-2,2-dimethylpropanoic acid,3TMS,isomer #1	CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1443.0	Semi standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,3TMS,isomer #1	CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1433.3	Standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,3TMS,isomer #1	CC(C)(CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1281.7	Standard polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #1	CC(C)(CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1701.5	Semi standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #1	CC(C)(CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1698.7	Standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #1	CC(C)(CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1573.3	Standard polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #2	CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	1840.1	Semi standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #2	CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	1757.3	Standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,2TBDMS,isomer #2	CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	1772.4	Standard polar	33892256
3-Amino-2,2-dimethylpropanoic acid,3TBDMS,isomer #1	CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2112.0	Semi standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,3TBDMS,isomer #1	CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2062.7	Standard non polar	33892256
3-Amino-2,2-dimethylpropanoic acid,3TBDMS,isomer #1	CC(C)(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	1704.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-63f904a146392c86ed0f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 10V, Positive-QTOF	splash10-0v4i-2900000000-7401c9bb110c59023e67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 20V, Positive-QTOF	splash10-05fr-9000000000-32e385f13bc43828be66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-c5e595903cf187ad9e28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 10V, Negative-QTOF	splash10-014i-0900000000-92555825d99a6154218c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 20V, Negative-QTOF	splash10-014i-4900000000-dbca8816c66084de416a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Amino-2,2-dimethylpropanoic acid 40V, Negative-QTOF	splash10-00rf-9100000000-df8b05e1a010ec235f06	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

86426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95739

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Amino-2,2-dimethylpropanoic acid (HMDB0245805)

MOL for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

3D MOL for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

3D SDF for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

3D-SDF for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

PDB for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

3D PDB for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

SMILES for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

INCHI for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

Structure for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

3D Structure for HMDB0245805 (3-Amino-2,2-dimethylpropanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra